MMsINC Database Search


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MMsINC code: MMs01626076

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O=C1NC(C(=C(N1)c1ccccc1)c1nc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H19N3O/c29-25-27-23(18-10-3-1-4-11-18)22(24(28-25)19-12-5-2-6-13-19)21-16-15-17-9-7-8-14-20(17)26-21/h1-16,23H,(H2,27,28,29)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7305 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -6.37929	SlogP: 5.2527	Reactive groups: 0

Topological Properties
Globularity: 0.272563	Sterimol/B1: 2.81637	Sterimol/B2: 2.85779	Sterimol/B3: 5.99423
Sterimol/B4: 8.61346	Sterimol/L: 11.9849

Surface and Volume Properties
Accessible surface: 609.735	Positive charged surface: 349.518	Negative charged surface: 258.222	Volume: 369.375
Hydrophobic surface: 518.804	Hydrophilic surface: 90.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.